5-Hydroxy-3-(1-hydroxy-2-methylbutyl)-4-methyl-2(5H)-furanone
| Internal ID | c9be2d8d-3d0a-4e33-8437-f915e0a1059f |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2-hydroxy-4-(1-hydroxy-2-methylbutyl)-3-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O4/c1-4-5(2)8(11)7-6(3)9(12)14-10(7)13/h5,8-9,11-12H,4H2,1-3H3 |
| InChI Key | VRTCJUXPNAIHPP-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H16O4 |
| Molecular Weight | 200.23 g/mol |
| Exact Mass | 200.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| RefChem:102785 |
| 2-hydroxy-4-(1-hydroxy-2-methylbutyl)-3-methyl-2H-furan-5-one |
| SCHEMBL16431176 |
| CHEBI:203724 |
| 2-hydroxy-4-(1-hydroxy-2-methylbutyl)-3-methyl-2H-uran-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6323 | 63.23% |
| OATP2B1 inhibitior | - | 0.8482 | 84.82% |
| OATP1B1 inhibitior | + | 0.8980 | 89.80% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9091 | 90.91% |
| P-glycoprotein inhibitior | - | 0.9054 | 90.54% |
| P-glycoprotein substrate | - | 0.9308 | 93.08% |
| CYP3A4 substrate | - | 0.6319 | 63.19% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | - | 0.8329 | 83.29% |
| CYP2C9 inhibition | - | 0.7294 | 72.94% |
| CYP2C19 inhibition | - | 0.6349 | 63.49% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | - | 0.7608 | 76.08% |
| CYP2C8 inhibition | - | 0.9686 | 96.86% |
| CYP inhibitory promiscuity | - | 0.6051 | 60.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4169 | 41.69% |
| Eye corrosion | - | 0.9401 | 94.01% |
| Eye irritation | - | 0.8626 | 86.26% |
| Skin irritation | - | 0.5948 | 59.48% |
| Skin corrosion | - | 0.9050 | 90.50% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5613 | 56.13% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6367 | 63.67% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7918 | 79.18% |
| Acute Oral Toxicity (c) | III | 0.5386 | 53.86% |
| Estrogen receptor binding | - | 0.7436 | 74.36% |
| Androgen receptor binding | - | 0.6638 | 66.38% |
| Thyroid receptor binding | - | 0.4938 | 49.38% |
| Glucocorticoid receptor binding | - | 0.7394 | 73.94% |
| Aromatase binding | - | 0.8739 | 87.39% |
| PPAR gamma | - | 0.7722 | 77.22% |
| Honey bee toxicity | - | 0.9475 | 94.75% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9426 | 94.26% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.32% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.40% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.11% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.75% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.57% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.18% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.81% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10013024 |
| LOTUS | LTS0250514 |
| wikiData | Q77380448 |